2019 ALL-HANDS MEETING

October 7 – 8, 2019

Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING PROGRAM Sunday, October 6, 2019

5:30p Dinner, Crooked Pint Ale House, 501 Washington Ave South

7:00p Social Activity (Ping Pong), Hop 21, 501 Washington Ave South

Monday, October 7, 2019 All events held in Thomas Swain Room, unless otherwise noted

8:00a Registration opens, Continental Breakfast available

8:30a Advisory Board Members meet with Director & Deputy Director (Gateway Room)

9:00a Meeting Begins Welcome by Laura Gagliardi

Theme 1 True single-site, MOF- supported catalysts

Topic 1a. Alkane Oxyfunctionalization (Chair: Jian Liu)

9:15a Introduction by Omar Farha

9:20a Talk 1 Melike Babucci (University of California, Davis)

“Structure of Fe Sites for Light Alkane Activation Situated in the Nodes of a Metal Organic Framework”

9:30a Talk 2 Matt Simons (University of Minnesota)

“Reactivity of Fe sites for light alkane activation situated in the nodes of a Metal Organic Framework”

9:40a Talk 3 Xuan Zhang (Northwestern University)

“Structure-Activity Relationships and Support Effects in Metal-Organic Frameworks-Supported Vanadium Catalysts”

9:50a Talk 4 Mukunda Mandal (University of Minnesota)

“Computational Characterization of Metal-Organic Frameworks-Supported Vanadium Catalysts for Alcohol Oxidation”

10:00a Talk 5 Carlo Alberto Gaggioli (University of Minnesota)

“Mechanistic Study of tert-Butyl Alcohol Dehydration on UiO-66 MOF”

10:10a Summary of Talks 1-5 by Aditya Bhan, Bruce Gates

10:25a Break

Topic 1b. Oligomerization (Chair: Rebecca Combs)

10:40a Introduction by Matt Neurock

10:45a Talk 6 Jian Zheng (Pacific Northwest National Laboratory)

“Coordination of Metal Cations at Zr Nodes and Their Catalytic Activity for Dimerization and Oxidation”

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Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING PROGRAM 10:55a Talk 7 Tim Goetjen (Northwestern University)

“A Cr-Based MOF Supported Heterogeneous Catalyst for Olefin Oligomerization”

11:05a Talk 8 Navneet Khetrapal, Saumil Chheda & Benjamin Yeh (University of Minnesota)

“Mechanistic Insights into Olefin Oligomerization on Transition-Metal Decorated UiO66 MOF”

11:15a Talk 9 Ryan Hackler (Argonne National Laboratory)

“Propyne Oligomerization Catalyzed by Indium-Metallated Metal-Organic Frameworks”

Topic 1c. Aldol Condensation (Chair: Melike Babucci)

11:25a Introduction by Johannes Lercher

11:30a Talk 10 Thais Scott (University of Minnesota)

“Aldol Condensation Catalyzed by the Metal Organic Framework UiO-66”

11:40a Summary of Talks 6-10 by Oliver Gutierrez Tinoco, Matt Neurock, Johannes Lercher

12:00p Working Lunch

Topics 1d. Hydrogenation & 1e. Sulfur-containing (Chair: Carlo Alberto Gaggioli)

1:05p Introduction by Joe Hupp

1:10p Talk 11 Hafeera Shabbir (Clemson University)

“Elucidation of the Mechanism of Ethylene Hydrogenation on NU-1000 - An Experimental and Microkinetic Study”

1:20p Talk 12 Sai Puneet Desai (University of Minnesota)

“Probing Promoter Effects in Alkyne Semihydrogenation”

1:30p Talk 13 Yifeng Zhu, presented by Oliver Y. Gutiérrez (Pacific Northwest National Laboratory)

“Maximizing the Interface Between Zirconia Nodes and Cu Particles for CO2 Hydrogenation to Methanol”

1:40p Talk 14 Jian Liu (Northwestern University)

“Sulfur-containing and Sulfur-enabled Metal-ion Clusters for MOF-based Heterogeneous Catalysis”

1:50p Summary of Talks 11-14 by Max Delferro

2:05p Break

2:15p Discussion on Theme 1

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Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING PROGRAM Theme 2 Advances in synthesis techniques for new MOF-supported catalysts and structural characterization of catalysts (Chair: Hafeera Shabbir) 3:00p Introduction by Lee Penn

3:05p Talk 15 Rebecca Combs (University of Minnesota)

“Synthesis of NU-1000: Size and Aspect Ratio”

3:15p Talk 16 Dan O'Nolan (Stony Brook University)

“In-situ Total Scattering Studies: New Tools and Techniques for MOF-Catalyst Characterization”

3:25p Talk 17 Zoha Syed (Northwestern University / Argonne National Laboratory)

“Mechanistic Insights into C-H Borylation with MOF-supported (Phen)Ir Complexes”

3:35p Summary of Talks 15-17 by Karena Chapman

3:45p Break

Theme 3 Advances in theoretical/computational methods and data driven discovery (Chair: Zoha Syed) 4:00p Introduction by Rachel Getman

4:05p Talk 18 Aditya Nandy (Massachusetts Institute of Technology)

“Machine Learning Approaches for Multi-Objective Catalyst Design"

4:15p Talk 19 Xin-Ping Wu & Bo Yang (University of Minnesota)

“Developing QM/MM Methods for Metal-Organic Frameworks and Applying Them for Interpreting Catalytic Experiments”

4:25p Talk 20 Jingyun Ye (University of Minnesota)

“Cu Cluster Supported on Defected UiO-66 for CO2 Hydrogenation to Produce Methanol: What is the Active Site?”

4:35p Summary of Talks 18-20 by Heather Kulik

4:50p Break

5:00p Discussion on Themes 2 and 3

5:30p Collaboration time

5:30p Advisory Board Members meet (Gateway Room)

6:00p Appetizers and Drinks available (Heritage Gallery)

6:30p Dinner (Heritage Gallery)

7:30p Public Lecture “Model Systems for Heterogeneous Catalysts at the Atomic Level”

Hans-Joachim Freund, Fritz-Haber-Institut der Max-Planck-Gesellschaft

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Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING PROGRAM Tuesday, October 8, 2019 All events held in Thomas Swain Room, unless otherwise noted

8:00a Continental Breakfast available

8:30a Advisory Board Members meet with Director and Deputy Director (Gateway Room)

9:00a Group Discussion: Current and future priorities Moderated by Laura Gagliardi and Joe Hupp

10:00a Group Photo

10:15a Group Discussion: How to prepare for the mid-term review & Collaboration time

11:15a Break

11:30a Buffet Lunch

DOE Chris Bradley site visit

1:00p Welcome by Chris Cramer, Vice President for Research

1:15p Short Research Summary Talks

1:15p Laura Gagliardi

1:30p Joe Hupp

1:45p Aditya Bhan

2:00p Karena Chapman

2:15p Discussion

2:30p Poster session, with refreshments

4:30p UMN Chemistry Lab Tours (Smith Hall)

5:30p Debrief with Chris Bradley and Center Management (Smith Hall, 101J)

6:30p Dinner, Haiku Japanese Bistro, 620 Washington Ave SE, Minneapolis, MN 55414

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Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING POSTER SESSION Presenters of odd-numbered posters are kindly requested to stay near their posters during the first hour, and presenters of even-numbered abstracts are kindly requested to stay near their posters during the second hour of the poster session. No. Title First / Joint Co-Author(s) 01 Activating MOF Catalysts: Time, Temperature and Atmosphere-

Based Research Zhihengyu Chen (Stony Brook)

02 Tests of Local Functionals for Predicting Condensed-Phase Structural and Electronic Properties, Including Nanoporous Materials

Indrani Choudhuri (UMN)

03 Synthesis of NU-1000: Size and Aspect Ratio Rebecca Combs (UMN) 04 Multiconfigurational Calculations on Bimetallic Decorated NU-1000

for C–H Activation and Comparison with DFT Carlo Alberto Gaggioli (UMN)

05 A Cr-Based MOF Supported Heterogeneous Catalyst for Olefin Oligomerization

Tim Goetjen (Northwestern)

06 Propyne Oligomerization Catalyzed by Indium-Metallated Metal-Organic Frameworks

Ryan Hackler (ANL)

07 Mechanistic Insights into Olefin Oligomerization on Transition-Metal Decorated UiO66 MOF

Navneet Khetrapal & Saumil Chheda (UMN)

08 Computational Investigation of Ligand-Modulated Ethylene Hydrogenation on NU-1000

Daniel King (UMN)

09 Sulfur-containing and Sulfur-enabled Metal-ion Clusters for MOF-based Heterogeneous Catalysis

Jian Liu, Qin Liu & Qining Wang (Northwestern)

10 Accelerating Catalyst Discovery with Machine Learning and Automation

Aditya Nandy & Michael Taylor (MIT)

11 In-situ Total Scattering Studies: New Tools and Techniques for MOF-Catalyst Characterization

Daniel O'Nolan (Stony Brook)

12 Computational Studies of Isomerization and Selective Hydrogenation of Propyne on Metal Clusters Deposited on NU-1000

Riddhish Pandharkar (UMN)

13 Oxidation of Strong C-H Bonds Using Metal Organic Frameworks

Steven Prinslow & Sai Puneet Desai (UMN)

14 Aldol Condensation Catalyzed by the Metal Organic Framework UiO-66

Thais Scott (UMN)

15 Elucidation of the Mechanism of Ethylene Hydrogenation on NU-1000 - An Experimental and Microkinetic Study

Hafeera Shabbir (Clemson)

16 Structure, Dynamics, and Reactivity of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework for Light Alkane Oxidation

Matt Simons (UMN) & Melike Babucci (UC Davis)

17 Mechanistic Insights into C-H Borylation with MOF-supported (Phen)Ir Complexes

Zoha Syed (Northwestern / ANL)

18 MOF-templated Au-Cu Bimetallic Nanoparticle Catalysts for CO Oxidation

Mark Taylor (Northwestern)

19 Periodic or Cluster Model?: Benchmarking Metal-Organic Framework Models

Stephen Vicchio (Clemson)

20 Developing QM/MM Methods for Metal-Organic Frameworks and Applying Them for Interpreting Catalytic Experiments

Xin-Ping Wu & Bo Yang (UMN)

21 Selective Oxidation of Alkanes by Copper-oxo Species Supported on Metal−Organic Frameworks

Ying Yang (Northwestern)

22 Propylene Oligomerization on Nickel UiO-66 MOF Benjamin Yeh (UMN) 23 Structure-Activity Relationships and Support Effects in Metal-

Organic Frameworks-Supported Vanadium Catalysts Xuan Zhang (Northwestern)

24 Coordination of Metal Cations at Zr Nodes and Their Catalytic Activity for Dimerization and Oxidation

Jian Zheng (PNNL)

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Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING ATTENDEES SCIENTIFIC ADVISORY BOARD R. Tom Baker University of Ottawa rbaker@uottawa.ca Hans-Joachim Freund Fritz Haber Institute, Max Planck Society freund@fhi-berlin.mpg.de Ive Hermans University of Wisconsin hermans@chem.wisc.edu Joachim Sauer Humboldt University of Berlin js@chemie.hu-berlin.de SENIOR PERSONNEL Laura Gagliardi UMN Director gagliard@umn.edu Joseph Hupp Northwestern Deputy Director j-hupp@northwestern.edu Aditya Bhan UMN Co-Investigator abhan@umn.edu Karena Chapman Stony Brook Co-Investigator karena.chapman@stonybrook.edu Chris Cramer UMN Co-Investigator cramer@umn.edu Max Delferro ANL Co-Investigator delferro@anl.gov Omar Farha Northwestern Co-Investigator o-farha@northwestern.edu Bruce Gates UC, Davis Co-Investigator bcgates@ucdavis.edu Rachel Getman Clemson Co-Investigator rgetman@g.clemson.edu Oliver Y. Gutiérrez PNNL Co-Investigator oliver.gutierrez@pnnl.gov Heather Kulik MIT Co-Investigator hjkulik@mit.edu Johannes Lercher PNNL Co-Investigator johannes.lercher@ch.tum.de Connie Lu UMN Co-Investigator clu@umn.edu Alex Martinson ANL Co-Investigator martinson@anl.gov Matthew Neurock UMN Co-Investigator mneurock@umn.edu Justin Notestein Northwestern Co-Investigator j-notestein@northwestern.edu Lee Penn UMN Co-Investigator rleepenn@umn.edu Donald Truhlar UMN Co-Investigator truhlar@umn.edu JUNIOR RESEARCHERS Melike Babucci UC, Davis Postdoctoral Researcher mbabucci@ucdavis.edu Suman Bhaumik UMN Graduate Student bhaum006@umn.edu Zhihengyu Chen Stony Brook Graduate Student zhihengyu.chen@stonybrook.edu Saumil Chheda UMN Graduate Student chhed008@umn.edu Indrani Choudhuri UMN Postdoctoral Researcher ichoudhu@umn.edu Rebecca Combs UMN Graduate Student combs064@umn.edu Sai Puneet Desai UMN Graduate Student desai047@umn.edu Carlo Alberto Gaggioli UMN Postdoctoral Researcher cgaggiol@umn.edu Tim Goetjen Northwestern Graduate Student tim.goetjen@u.northwestern.edu Ryan Hackler ANL Postdoctoral Researcher rhackler@anl.gov Kenton Hicks Northwestern Graduate Student kentonhicks2022@u.northwestern.edu WooSeok Jeong UMN Postdoctoral Researcher wjeong@umn.edu Siriluk Kanchanakungwankul UMN Graduate Student skanchan@umn.edu David Kaphan ANL Senior Scientist kaphand@anl.gov Navneet Khetrapal UMN Postdoctoral Researcher nkhetrap@umn.edu

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Inorganometallic Catalyst Design Center 2019 ALL-HANDS MEETING ATTENDEES JUNIOR RESEARCHERS, continued Daniel King UMN Graduate Student king1305@umn.edu Qin Liu Northwestern Postdoctoral Researcher qin.liu@northwestern.edu Jian Liu Northwestern Postdoctoral Researcher jian.liu@northwestern.edu Mukunda Mandal UMN Graduate Student manda071@umn.edu Abhishek Mitra UMN Graduate Student mitra054@umn.edu Aditya Nandy MIT Graduate Student nandy@mit.edu Daniel O'Nolan Stony Brook Postdoctoral Researcher daniel.onolan@stonybrook.edu Meagan Oakley UMN Postdoctoral Researcher moakley@umn.edu Riddhish Pandharkar UMN Graduate Student pandh009@umn.edu Hung Pham UMN Graduate Student phamx494@umn.edu Steven Prinslow UMN Graduate Student prins042@umn.edu Neil Schweitzer Northwestern Senior Scientist neil.schweitzer@northwestern.edu Thais Scott UMN Graduate Student scot0845@umn.edu Ravithree Senanayake UMN Postdoctoral Researcher rsenanay@umn.edu Hafeera Shabbir Clemson Graduate Student hshabbi@g.clemson.edu Matthew C. Simons UMN Graduate Student simo0642@umn.edu Zoha Syed Northwestern/ANL Graduate Student zohasyed2023@u.northwestern.edu Michael G. Taylor MIT Postdoctoral Researcher mgt16@mit.edu Mark Taylor Northwestern Graduate Student marktaylor2023@u.northwestern.edu Stephen Vicchio Clemson Graduate Student svicchi@g.clemson.edu Qining Wang Northwestern Graduate Student qining.wang@northwestern.edu Xin-Ping Wu UMN Postdoctoral Researcher xwuphd@umn.edu Bo Yang UMN Postdoctoral Researcher yang3227@umn.edu Ying Yang Northwestern Graduate Student yingyang2022@u.northwestern.edu Jingyun Ye UMN Postdoctoral Researcher jye@umn.edu Ben Yeh UMN Graduate Student yeh00017@umn.edu Xuan Zhang Northwestern Postdoctoral Researcher xuan.zhang@northwestern.edu Jian Zheng PNNL Postdoctoral Researcher jian.zheng@pnnl.gov STAFF Melanie Burns UMN Managing Director mfburns@umn.edu Lisa Zeeb UMN Designer zeeb0002@umn.edu Emma Bublitz UMN Communications Assistant bubli018@umn.edu Natalie Misk UMN Program Assistant miskx002@umn.edu

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ACKNOWLEDGEMENT

The research of the Inorganometallic Catalyst Design Center, anEnergy Frontier Research Center (EFRC), is supported by theU.S. Department of Energy, Office of Basic Energy Sciences,

Division of Chemical Sciences under Award #DE-SC0012702.